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{
"id": "mp-1199409",
"created_at": "2022-09-04T14:39:35.247946Z",
"structure_string": "Si8 B4 P4 H112 C36\n1.0\n15.846284 0.000000 0.000000\n0.000000 9.431222 0.000000\n0.000000 3.990554 12.968297\nSi B P H C\n8 4 4 112 36\ndirect\n0.362307 0.192111 0.812996 Si\n0.862307 0.807889 0.687004 Si\n0.637693 0.807889 0.187004 Si\n0.137693 0.192111 0.312996 Si\n0.222008 0.455360 0.762670 Si\n0.722008 0.544640 0.737330 Si\n0.777992 0.544640 0.237330 Si\n0.277992 0.455360 0.262670 Si\n0.169302 0.045446 0.704387 B\n0.669302 0.954554 0.795613 B\n0.830698 0.954554 0.295613 B\n0.330698 0.045446 0.204387 B\n0.167635 0.114272 0.824036 P\n0.667635 0.885728 0.675964 P\n0.832365 0.885728 0.175964 P\n0.332365 0.114272 0.324036 P\n0.108746 0.961783 0.715142 H\n0.608746 0.038217 0.784858 H\n0.891254 0.038217 0.284858 H\n0.391254 0.961783 0.215142 H\n0.236001 0.981169 0.705097 H\n0.736001 0.018831 0.794903 H\n0.763999 0.018831 0.294903 H\n0.263999 0.981169 0.205097 H\n0.161120 0.154380 0.630017 H\n0.661120 0.845620 0.869983 H\n0.838880 0.845620 0.369983 H\n0.338880 0.154380 0.130017 H\n0.248386 0.247256 0.915497 H\n0.748386 0.752744 0.584503 H\n0.751614 0.752744 0.084503 H\n0.251614 0.247256 0.415497 H\n0.166651 0.992770 0.012580 H\n0.666651 0.007230 0.487420 H\n0.833349 0.007230 0.987420 H\n0.333349 0.992770 0.512580 H\n0.226966 0.890340 0.944876 H\n0.726966 0.109660 0.555124 H\n0.773034 0.109660 0.055124 H\n0.273034 0.890340 0.444876 H\n0.114880 0.890626 0.937791 H\n0.614880 0.109374 0.562209 H\n0.885120 0.109374 0.062209 H\n0.385120 0.890626 0.437791 H\n0.018550 0.096263 0.839067 H\n0.518550 0.903737 0.660933 H\n0.981450 0.903737 0.160933 H\n0.481450 0.096263 0.339067 H\n0.047313 0.280822 0.770366 H\n0.547313 0.719178 0.729634 H\n0.952687 0.719178 0.229634 H\n0.452687 0.280822 0.270366 H\n0.056200 0.218333 0.908724 H\n0.556200 0.781667 0.591276 H\n0.943800 0.781667 0.091276 H\n0.443800 0.218333 0.408724 H\n0.455468 0.193306 0.666725 H\n0.955468 0.806694 0.833275 H\n0.544532 0.806694 0.333275 H\n0.044532 0.193306 0.166725 H\n0.393054 0.356554 0.633326 H\n0.893054 0.643446 0.866674 H\n0.606946 0.643446 0.366674 H\n0.106946 0.356554 0.133326 H\n0.347468 0.184356 0.631393 H\n0.847468 0.815644 0.868607 H\n0.652532 0.815644 0.368607 H\n0.152532 0.184356 0.131393 H\n0.424407 0.255931 0.963739 H\n0.924407 0.744069 0.536261 H\n0.575593 0.744069 0.036261 H\n0.075593 0.255931 0.463739 H\n0.442670 0.404883 0.849130 H\n0.942670 0.595117 0.650870 H\n0.557330 0.595117 0.150870 H\n0.057330 0.404883 0.349130 H\n0.501217 0.237237 0.873352 H\n0.001217 0.762763 0.626648 H\n0.498783 0.762763 0.126648 H\n0.998783 0.237237 0.373352 H\n0.448909 0.969664 0.863374 H\n0.948909 0.030336 0.636626 H\n0.551091 0.030336 0.136626 H\n0.051091 0.969664 0.363374 H\n0.343999 0.917411 0.841425 H\n0.843999 0.082589 0.658575 H\n0.656001 0.082589 0.158575 H\n0.156001 0.917411 0.341425 H\n0.370648 0.959331 0.958761 H\n0.870648 0.040669 0.541239 H\n0.629352 0.040669 0.041239 H\n0.129352 0.959331 0.458761 H\n0.163530 0.516906 0.917132 H\n0.663530 0.483094 0.582868 H\n0.836470 0.483094 0.082868 H\n0.336470 0.516906 0.417132 H\n0.079276 0.484526 0.839441 H\n0.579276 0.515474 0.660559 H\n0.920724 0.515474 0.160559 H\n0.420724 0.484526 0.339441 H\n0.138260 0.651957 0.799192 H\n0.638260 0.348043 0.700808 H\n0.861740 0.348043 0.200808 H\n0.361740 0.651957 0.299192 H\n0.368378 0.556314 0.707503 H\n0.868378 0.443686 0.792497 H\n0.631622 0.443686 0.292497 H\n0.131622 0.556314 0.207503 H\n0.339004 0.584650 0.827554 H\n0.839004 0.415350 0.672446 H\n0.660996 0.415350 0.172446 H\n0.160996 0.584650 0.327554 H\n0.292560 0.693831 0.711004 H\n0.792560 0.306169 0.788996 H\n0.707440 0.306169 0.288996 H\n0.207440 0.693831 0.211004 H\n0.173804 0.600603 0.588497 H\n0.673804 0.399397 0.911503 H\n0.826196 0.399397 0.411503 H\n0.326196 0.600603 0.088497 H\n0.122321 0.425449 0.625866 H\n0.622321 0.574551 0.874134 H\n0.877679 0.574551 0.374134 H\n0.377679 0.425449 0.125866 H\n0.228401 0.437864 0.583149 H\n0.728401 0.562136 0.916851 H\n0.771599 0.562136 0.416851 H\n0.271599 0.437864 0.083149 H\n0.248004 0.250278 0.833231 C\n0.748004 0.749722 0.666769 C\n0.751996 0.749722 0.166769 C\n0.251996 0.250278 0.333231 C\n0.170234 0.958193 0.942009 C\n0.670234 0.041807 0.557991 C\n0.829766 0.041807 0.057991 C\n0.329766 0.958193 0.442009 C\n0.062707 0.186566 0.837504 C\n0.562707 0.813434 0.662496 C\n0.937293 0.813434 0.162496 C\n0.437293 0.186566 0.337504 C\n0.391598 0.236777 0.672366 C\n0.891598 0.763223 0.827634 C\n0.608402 0.763223 0.327634 C\n0.108402 0.236777 0.172366 C\n0.438802 0.283887 0.880860 C\n0.938802 0.716113 0.619140 C\n0.561198 0.716113 0.119140 C\n0.061198 0.283887 0.380860 C\n0.381665 0.989084 0.875113 C\n0.881665 0.010916 0.624887 C\n0.618335 0.010916 0.124887 C\n0.118335 0.989084 0.375113 C\n0.142759 0.531870 0.837335 C\n0.642759 0.468130 0.662665 C\n0.857241 0.468130 0.162665 C\n0.357241 0.531870 0.337335 C\n0.315594 0.581907 0.751881 C\n0.815594 0.418093 0.748119 C\n0.684406 0.418093 0.248119 C\n0.184406 0.581907 0.251881 C\n0.182745 0.481451 0.627674 C\n0.682745 0.518549 0.872326 C\n0.817255 0.518549 0.372326 C\n0.317255 0.481451 0.127674 C\n",
"nsites": 164,
"nelements": 5,
"elements": [
"Si",
"B",
"P",
"H",
"C"
],
"chemical_system": "B-C-H-P-Si",
"density": 0.8028890567861128,
"density_atomic": 0.08461853399247089,
"volume": 1938.1096819119111,
"volume_molar": 7.116810556580704,
"formula_full": "Si8 B4 P4 H112 C36",
"formula_reduced": "Si2BPH28C9",
"formula_anonymous": "ABC2D9E28",
"energy": -836.37869655,
"energy_per_atom": -5.099870100914634,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -836.37869655,
"band_gap": 5.16,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.280000Z",
"spacegroup": 14
},
{
"id": "mp-686427",
"created_at": "2022-09-04T14:42:38.892073Z",
"structure_string": "Pu2 Si12 H108 C36 N6\n1.0\n8.196279 -14.196371 0.000000\n8.196279 14.196371 0.000000\n0.000000 0.000000 9.472044\nPu Si H C N\n2 12 108 36 6\ndirect\n0.333333 0.666667 0.303383 Pu\n0.666667 0.333333 0.803383 Pu\n0.170185 0.713904 0.119843 Si\n0.284430 0.830753 0.378196 Si\n0.169247 0.453677 0.378196 Si\n0.286096 0.456281 0.119843 Si\n0.543719 0.829815 0.119843 Si\n0.546323 0.715570 0.378196 Si\n0.456281 0.286096 0.619843 Si\n0.453677 0.169247 0.878196 Si\n0.715570 0.546323 0.878196 Si\n0.829815 0.543719 0.619843 Si\n0.713904 0.170185 0.619843 Si\n0.830753 0.284430 0.878196 Si\n0.007544 0.627874 0.619705 H\n0.035659 0.691637 0.272480 H\n0.136435 0.838592 0.428678 H\n0.120450 0.782299 0.931227 H\n0.162105 0.862977 0.073674 H\n0.038475 0.584967 0.261274 H\n0.144027 0.757152 0.543902 H\n0.217204 0.880298 0.570944 H\n0.243483 0.856088 0.956943 H\n0.008890 0.380295 0.879881 H\n0.038641 0.453611 0.239008 H\n0.124262 0.620451 0.905561 H\n0.308990 0.965582 0.227017 H\n0.034418 0.343408 0.227017 H\n0.125734 0.502841 0.591252 H\n0.171679 0.602651 0.481994 H\n0.371406 0.991110 0.879881 H\n0.172875 0.570294 0.020519 H\n0.248303 0.674442 0.923395 H\n0.414969 0.961359 0.239008 H\n0.377107 0.874266 0.591252 H\n0.325934 0.751659 0.579404 H\n0.248341 0.574274 0.579404 H\n0.119702 0.336906 0.570944 H\n0.143912 0.387395 0.956943 H\n0.397420 0.827125 0.020519 H\n0.137023 0.299128 0.073674 H\n0.161408 0.297842 0.428678 H\n0.430972 0.828321 0.481994 H\n0.242848 0.386875 0.543902 H\n0.217701 0.338151 0.931227 H\n0.325558 0.573861 0.923395 H\n0.426139 0.751697 0.923395 H\n0.496190 0.875738 0.905561 H\n0.546492 0.961525 0.261274 H\n0.425726 0.674066 0.579404 H\n0.397349 0.569028 0.481994 H\n0.620330 0.992456 0.619705 H\n0.429706 0.602580 0.020519 H\n0.379549 0.503810 0.905561 H\n0.308363 0.344022 0.272480 H\n0.655978 0.964341 0.272480 H\n0.497159 0.622893 0.591252 H\n0.415033 0.453508 0.261274 H\n0.372126 0.379670 0.619705 H\n0.379670 0.372126 0.119705 H\n0.613125 0.855973 0.543902 H\n0.344022 0.308363 0.772480 H\n0.661849 0.879550 0.931227 H\n0.297842 0.161408 0.928678 H\n0.338151 0.217701 0.431227 H\n0.612605 0.756517 0.956943 H\n0.299128 0.137023 0.573674 H\n0.453508 0.415033 0.761274 H\n0.546389 0.585031 0.239008 H\n0.702158 0.863565 0.428678 H\n0.386875 0.242848 0.043902 H\n0.663094 0.782796 0.570944 H\n0.700872 0.837895 0.073674 H\n0.336906 0.119702 0.070944 H\n0.656592 0.691010 0.227017 H\n0.387395 0.143912 0.456943 H\n0.619705 0.628594 0.879881 H\n0.628594 0.619705 0.379881 H\n0.585031 0.546389 0.739008 H\n0.503810 0.379549 0.405561 H\n0.343408 0.034418 0.727017 H\n0.691010 0.656592 0.727017 H\n0.622893 0.497159 0.091252 H\n0.569028 0.397349 0.981994 H\n0.380295 0.008890 0.379881 H\n0.602580 0.429706 0.520519 H\n0.573861 0.325558 0.423395 H\n0.453611 0.038641 0.739008 H\n0.502841 0.125734 0.091252 H\n0.574274 0.248341 0.079404 H\n0.674066 0.425726 0.079404 H\n0.782796 0.663094 0.070944 H\n0.756517 0.612605 0.456943 H\n0.570294 0.172875 0.520519 H\n0.837895 0.700872 0.573674 H\n0.863565 0.702158 0.928678 H\n0.602651 0.171679 0.981994 H\n0.855973 0.613125 0.043902 H\n0.879550 0.661849 0.431227 H\n0.751697 0.426139 0.423395 H\n0.674442 0.248303 0.423395 H\n0.620451 0.124262 0.405561 H\n0.584967 0.038475 0.761274 H\n0.751659 0.325934 0.079404 H\n0.828321 0.430972 0.981994 H\n0.627874 0.007544 0.119705 H\n0.827125 0.397420 0.520519 H\n0.875738 0.496190 0.405561 H\n0.964341 0.655978 0.772480 H\n0.691637 0.035659 0.772480 H\n0.874266 0.377107 0.091252 H\n0.961525 0.546492 0.761274 H\n0.992456 0.620330 0.119705 H\n0.757152 0.144027 0.043902 H\n0.782299 0.120450 0.431227 H\n0.856088 0.243483 0.456943 H\n0.961359 0.414969 0.739008 H\n0.838592 0.136435 0.928678 H\n0.880298 0.217204 0.070944 H\n0.862977 0.162105 0.573674 H\n0.965582 0.308990 0.727017 H\n0.991110 0.371406 0.379881 H\n0.048251 0.646414 0.200568 C\n0.175942 0.814432 0.012522 C\n0.185437 0.825066 0.489080 C\n0.047227 0.401085 0.299535 C\n0.181437 0.637045 0.981343 C\n0.353858 0.952773 0.299535 C\n0.183149 0.545034 0.516474 C\n0.361886 0.816851 0.516474 C\n0.174934 0.360371 0.489080 C\n0.185568 0.361510 0.012522 C\n0.455608 0.818563 0.981343 C\n0.362955 0.544392 0.981343 C\n0.598162 0.951749 0.200568 C\n0.454966 0.638114 0.516474 C\n0.353586 0.401838 0.200568 C\n0.401838 0.353586 0.700568 C\n0.638490 0.824058 0.012522 C\n0.639629 0.814563 0.489080 C\n0.361510 0.185568 0.512522 C\n0.360371 0.174934 0.989080 C\n0.598915 0.646142 0.299535 C\n0.646142 0.598915 0.799535 C\n0.544392 0.362955 0.481343 C\n0.401085 0.047227 0.799535 C\n0.638114 0.454966 0.016474 C\n0.545034 0.183149 0.016474 C\n0.814563 0.639629 0.989080 C\n0.824058 0.638490 0.512522 C\n0.637045 0.181437 0.481343 C\n0.818563 0.455608 0.481343 C\n0.646414 0.048251 0.700568 C\n0.816851 0.361886 0.016474 C\n0.951749 0.598162 0.700568 C\n0.814432 0.175942 0.512522 C\n0.825066 0.185437 0.989080 C\n0.952773 0.353858 0.799535 C\n0.254293 0.744534 0.250987 N\n0.255466 0.509759 0.250987 N\n0.490241 0.745707 0.250987 N\n0.509759 0.255466 0.750987 N\n0.745707 0.490241 0.750987 N\n0.744534 0.254293 0.750987 N\n",
"nsites": 164,
"nelements": 5,
"elements": [
"Pu",
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-N-Pu-Si",
"density": 1.0925513031037617,
"density_atomic": 0.07440053729257252,
"volume": 2204.285156639215,
"volume_molar": 8.094216761256098,
"formula_full": "Pu2 Si12 H108 C36 N6",
"formula_reduced": "PuSi6H54(C6N)3",
"formula_anonymous": "AB3C6D18E54",
"energy": -886.3210871,
"energy_per_atom": -5.404396872560976,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -884.1550871,
"band_gap": 3.5219,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9867064,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.245000Z",
"spacegroup": 159
},
{
"id": "mp-686175",
"created_at": "2022-09-04T14:40:40.716516Z",
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"id": "mp-1256333",
"created_at": "2022-09-04T14:48:27.223320Z",
"structure_string": "Al20 Cu12 Si24 O84 F24\n1.0\n14.570602 0.000201 -0.000101\n0.000156 8.924857 -0.000015\n-0.000084 -0.000029 14.059321\nAl Cu Si O F\n20 12 24 84 24\ndirect\n0.197269 0.379391 0.952974 Al\n0.532428 0.365890 0.952562 Al\n0.863685 0.372985 0.952804 Al\n0.300891 0.865936 0.547444 Al\n0.636052 0.879384 0.547037 Al\n0.969641 0.872980 0.547201 Al\n0.037267 0.143085 0.453384 Al\n0.360961 0.140261 0.455692 Al\n0.296053 0.856906 0.953399 Al\n0.972379 0.859754 0.955685 Al\n0.472382 0.640249 0.044301 Al\n0.796063 0.643128 0.046594 Al\n0.136067 0.620616 0.452973 Al\n0.469653 0.627017 0.452814 Al\n0.800906 0.634102 0.452554 Al\n0.032430 0.134086 0.047441 Al\n0.363684 0.127016 0.047209 Al\n0.697284 0.120609 0.047033 Al\n0.537282 0.356868 0.546616 Al\n0.860952 0.359749 0.544293 Al\n0.285267 0.842621 0.748959 Cu\n0.616135 0.845046 0.752407 Cu\n0.953492 0.850066 0.750882 Cu\n0.116198 0.654905 0.247610 Cu\n0.453488 0.649850 0.249132 Cu\n0.785312 0.657426 0.251034 Cu\n0.217137 0.345119 0.747608 Cu\n0.548048 0.342520 0.751051 Cu\n0.879862 0.350140 0.749134 Cu\n0.048044 0.157397 0.248951 Cu\n0.379848 0.149930 0.250879 Cu\n0.717192 0.154926 0.252385 Cu\n0.032091 0.553257 0.849494 Si\n0.367329 0.553169 0.851310 Si\n0.696590 0.559645 0.851223 Si\n0.137152 0.054514 0.851674 Si\n0.468633 0.050592 0.852014 Si\n0.808706 0.056920 0.856682 Si\n0.196164 0.945513 0.351677 Si\n0.524631 0.943079 0.356686 Si\n0.864682 0.949392 0.352002 Si\n0.301249 0.446750 0.349503 Si\n0.636752 0.440308 0.351226 Si\n0.966001 0.446832 0.351306 Si\n0.308722 0.443108 0.143317 Si\n0.637184 0.445538 0.148312 Si\n0.968669 0.449386 0.147988 Si\n0.136718 0.059770 0.648765 Si\n0.465972 0.053167 0.648694 Si\n0.801224 0.053280 0.650516 Si\n0.196597 0.940259 0.148773 Si\n0.532116 0.946718 0.150512 Si\n0.867359 0.946829 0.148684 Si\n0.024619 0.556893 0.643309 Si\n0.364661 0.550630 0.647989 Si\n0.696152 0.554452 0.648311 Si\n0.257676 0.481508 0.243793 O\n0.586561 0.490585 0.249365 O\n0.912486 0.479155 0.249622 O\n0.172435 0.763543 0.348017 O\n0.504306 0.757146 0.350586 O\n0.844306 0.761290 0.352072 O\n0.009394 0.738330 0.850108 O\n0.343076 0.736445 0.849951 O\n0.675664 0.738297 0.845191 O\n0.329060 0.257169 0.149428 O\n0.660926 0.263571 0.151987 O\n0.989048 0.261272 0.147934 O\n0.096918 0.038647 0.349877 O\n0.425264 0.036663 0.354178 O\n0.763222 0.022057 0.340349 O\n0.062032 0.546500 0.350157 O\n0.403643 0.534662 0.350652 O\n0.733854 0.542367 0.352364 O\n0.233824 0.957706 0.647631 O\n0.561997 0.953474 0.649860 O\n0.903607 0.965338 0.649363 O\n0.070132 0.522037 0.159639 O\n0.408092 0.536682 0.145819 O\n0.736414 0.538698 0.150088 O\n0.099490 0.042331 0.147633 O\n0.429725 0.034645 0.149363 O\n0.771330 0.046509 0.149847 O\n0.157614 0.238387 0.654782 O\n0.490207 0.236427 0.650045 O\n0.823934 0.238336 0.649873 O\n0.323957 0.261679 0.350118 O\n0.657664 0.261691 0.345190 O\n0.990242 0.263546 0.349934 O\n0.263099 0.985793 0.442290 O\n0.580062 0.974792 0.450810 O\n0.932626 0.992665 0.441586 O\n0.068378 0.014305 0.560006 O\n0.399755 0.007289 0.558876 O\n0.735856 0.992498 0.570326 O\n0.271303 0.453494 0.850154 O\n0.599496 0.457610 0.852380 O\n0.929700 0.465343 0.850639 O\n0.264939 0.985707 0.060016 O\n0.597484 0.007494 0.070325 O\n0.933566 0.992725 0.058866 O\n0.097462 0.492508 0.929693 O\n0.433556 0.507267 0.941121 O\n0.764934 0.514299 0.939993 O\n0.246793 0.990541 0.250630 O\n0.575698 0.981453 0.256220 O\n0.920873 0.979133 0.250371 O\n0.253268 0.474786 0.049199 O\n0.570236 0.485772 0.057699 O\n0.900714 0.492656 0.058411 O\n0.235877 0.507508 0.429697 O\n0.568415 0.485689 0.440005 O\n0.899780 0.492725 0.441120 O\n0.080072 0.525211 0.549194 O\n0.432625 0.507346 0.558420 O\n0.763099 0.514218 0.557697 O\n0.075667 0.518494 0.743787 O\n0.420841 0.520853 0.749625 O\n0.746781 0.509402 0.749364 O\n0.263188 0.478005 0.659636 O\n0.596924 0.461308 0.650102 O\n0.925251 0.463315 0.645811 O\n0.070218 0.014237 0.942285 O\n0.400686 0.007323 0.941590 O\n0.753275 0.025214 0.950804 O\n0.160899 0.236475 0.848009 O\n0.489032 0.238673 0.852092 O\n0.829040 0.242851 0.850575 O\n0.175709 0.761651 0.154807 O\n0.509415 0.761654 0.149881 O\n0.843131 0.763551 0.150036 O\n0.236377 0.961329 0.849897 O\n0.570102 0.977916 0.840361 O\n0.908068 0.963326 0.854168 O\n0.086516 0.009520 0.750622 O\n0.412448 0.020861 0.750378 O\n0.757632 0.018553 0.756218 O\n0.004280 0.742830 0.649422 O\n0.344274 0.738738 0.647932 O\n0.672406 0.736421 0.651995 O\n0.131321 0.254618 0.030861 F\n0.463465 0.250703 0.030416 F\n0.794950 0.266376 0.034065 F\n0.026364 0.750051 0.036714 F\n0.365874 0.749542 0.034108 F\n0.700027 0.751258 0.035433 F\n0.202006 0.745402 0.530862 F\n0.538388 0.733622 0.534072 F\n0.869869 0.749283 0.530411 F\n0.306988 0.249990 0.536717 F\n0.633326 0.248750 0.535477 F\n0.967466 0.250471 0.534093 F\n0.200007 0.748818 0.964603 F\n0.526367 0.749937 0.963265 F\n0.865870 0.750466 0.965870 F\n0.133329 0.251147 0.464561 F\n0.467487 0.249516 0.465888 F\n0.806970 0.250060 0.463255 F\n0.038385 0.766377 0.465937 F\n0.369879 0.750741 0.469604 F\n0.702020 0.754644 0.469137 F\n0.294949 0.233626 0.965939 F\n0.631315 0.245347 0.969142 F\n0.963459 0.249281 0.969593 F\n",
"nsites": 164,
"nelements": 5,
"elements": [
"Al",
"Cu",
"Si",
"O",
"F"
],
"chemical_system": "Al-Cu-F-O-Si",
"density": 3.429689248966099,
"density_atomic": 0.08970171360775421,
"volume": 1828.2816838609772,
"volume_molar": 6.713518078744284,
"formula_full": "Al20 Cu12 Si24 O84 F24",
"formula_reduced": "Al5Cu3Si6(O7F2)3",
"formula_anonymous": "A3B5C6D6E21",
"energy": -1185.40068772,
"energy_per_atom": -7.228052973902439,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1116.60468772,
"band_gap": 0.1764000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:40.998000Z",
"spacegroup": 19
}
]
}